6-(4-chlorophenyl)thieno[3,2-d]pyrimidine-4-thiol

• ChemBase ID: 238560
• Molecular Formular: C12H7ClN2S2
• Molecular Mass: 278.78038
• Monoisotopic Mass: 277.97391791
• SMILES: s1c2c(cc1c1ccc(cc1)Cl)ncnc2S
• Canonical SMILES: Clc1ccc(cc1)c1cc2c(s1)c(S)ncn2
• InChI: InChI=1S/C12H7ClN2S2/c13-8-3-1-7(2-4-8)10-5-9-11(17-10)12(16)15-6-14-9/h1-6H,(H,14,15,16)
• InChIKey: ZTSXDJVKCHDFOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorophenyl)thieno[3,2-d]pyrimidine-4-thiol
• IUPAC Traditional name: 6-(4-chlorophenyl)thieno[3,2-d]pyrimidine-4-thiol
• Synonyms: 6-(4-chlorophenyl)thieno[3,2-d]pyrimidine-4-thiol

Database IDs

• MDL Number: MFCD06655162
• PubChem SID: 164294470
• PubChem CID: 3862832

CALCULATED PROPERTIES

• Acid pKa: 7.3693113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2416415
• LogD (pH = 7.4): 3.9477315
• Log P: 4.2472515
• Molar Refractivity: 73.7388 cm^3
• Polarizability: 30.609295 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.918

Product Information

• Purity: 95%